GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/minima_from_irc reaction-25-minim_B |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472425 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C10H15BN6Pt |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | N2 | 1.335995 |
| C1 | H27 | 1.086719 |
| C1 | C5 | 1.396807 |
| N2 | Pt12 | 1.987821 |
| N2 | N3 | 1.341685 |
| N3 | C4 | 1.343352 |
| N3 | B6 | 1.561160 |
| C4 | H23 | 1.087056 |
| C4 | C5 | 1.387572 |
| C5 | H25 | 1.086265 |
| B6 | H21 | 1.215412 |
| B6 | N13 | 1.528144 |
| B6 | N7 | 1.539921 |
| N7 | C11 | 1.345048 |
| N7 | N8 | 1.335949 |
| N8 | C9 | 1.332669 |
| N8 | Pt12 | 2.149977 |
| C9 | H26 | 1.088626 |
| C9 | C10 | 1.400869 |
| C10 | C11 | 1.386762 |
| C10 | H24 | 1.086477 |
| C11 | H22 | 1.087339 |
| Pt12 | C30 | 2.317523 |
| Pt12 | H32 | 1.781066 |
| Pt12 | H29 | 1.560779 |
| N13 | N14 | 1.339408 |
| N13 | C17 | 1.354602 |
| N14 | C15 | 1.325934 |
| C15 | C16 | 1.409814 |
| C15 | H18 | 1.090286 |
| C16 | H20 | 1.087221 |
| C16 | C17 | 1.382139 |
| C17 | H19 | 1.088013 |
| H28 | C30 | 1.104264 |
| C30 | H32 | 1.168135 |
| C30 | H33 | 1.094930 |
| C30 | H31 | 1.096462 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -861.47253798 | Eh |
| Nuclear Repulsion | 1550.71897168 | Eh |
| Electronic Energy | -2412.19150966 | Eh |
| One Electron Energy | -4297.71976677 | Eh |
| Two Electron Energy | 1885.52825711 | Eh |
| Potential Energy | -1636.77170067 | Eh |
| Kinetic Energy | 775.29916270 | Eh |
| Virial Ratio | 2.11114855 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 168.19113 | -168.53753 | -0.34640 |
| y | -65.81082 | 65.73116 | -0.07966 |
| z | 42.67181 | -42.07383 | 0.59797 |
| μ [Debye] | 1.76817 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -861.47253798 | Eh |
| Dispersion correction | -0.04215055 | Eh |
| Final Single Point Energy | -861.51872023 | Eh |
| Nuclear Repulsion | 1550.71897168 | Eh |
| Zero point vibrational energy | 0.2593256 | Eh |
| Total enthalpy | -861.24147348 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02500418 | Eh |
| Rotational entropy | 0.01595548 | Eh |
| Translational entropy | 0.02092105 | Eh |
| Final entropy | 0.0618807 | Eh |
| Final Gibbs free energy | -861.30335418 | Eh |
Report data
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